Local simulations #23
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…ese include several runs that vary simulation timestep from 3 to 2 fs
…om for metadynamics simulations
…imize the system in vaccum, and solvate the system
…lude REMD setup scripts
…ly from the first trajectory. Reran clustering on some terphenyl tetramers
… and analysis script to cluster output trajectory
…etad simulation running, might need some adjustments in the form of an input file
…ion to select whether things are run on a cluster or locally. Essentially just specifying whether or not to run with mpirun or just use a GMX executable
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I think there should be a set of scripts to also run simulations on local computers. This is obviously less feasible with large parallel systems like REMD or MW MetaD simulations, however for single simulations local computers with NVIDIA GPUs can easily achieve useful simulation speeds necessary to finish ~100 ns in a couple of hours.